IV.D.4. (XII.A.2.) |
Compare Angles
Click on entry for experimental details.
Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
H2NCH2COOH | Glycine | 113.0 | 115.3 | -2.3 |
CH3CH(NH2)COOH | Alanine | 110.1 | 108.8 | 1.3 |
CH3CONH2 | Acetamide | 115.1 | 116.0 | -0.9 |
CH3CSNH2 | Ethanethioamide | 114.8 | 115.4 | -0.6 |
CH3CH2NH2 | Ethylamine | 115.0 | 115.4 | -0.4 |
C2H5CN | ethyl cyanide | 178.8 | 179.5 | -0.7 |
C2H8N2 | Ethylenediamine | 110.2 | 115.2 | -5.0 |
CH3CHNOH | Acetaldoxime | 116.0 | 119.9 | -3.9 |
CH3CHNOH | Acetaldoxime | 116.0 | 128.7 | -12.7 |
C3H2N2 | Malononitrile | 178.6 | 178.7 | -0.1 |
C4H5N | Pyrrole | 107.7 | 107.7 | 0.0 |
C4H5N | Pyrrole | 107.7 | 107.7 | 0.0 |
C4H4N2 | Succinonitrile | 180.0 | 179.6 | 0.4 |
C5H5N | Pyridine | 124.0 | 123.1 | 0.9 |
C5H11N | Piperidine | 110.5 | 109.7 | 0.8 |
C5H11N | Piperidine | 110.5 | 113.5 | -3.0 |
C4H9N | Pyrrolidine | 104.6 | 102.8 | 1.8 |
C3H4N2 | 1H-Pyrazole | 112.0 | 111.8 | 0.2 |
C3H4N2 | 1H-Pyrazole | 106.4 | 106.3 | 0.1 |
C2H2N2O | Furazan | 108.9 | 110.1 | -1.2 |
C3H3NO | Oxazole | 109.1 | 108.8 | 0.3 |
C4H4N2 | Pyridazine | 123.7 | 123.5 | 0.2 |
C4H4N2 | 1,3-Diazine | 121.2 | 121.9 | -0.7 |
C4H4N2 | Pyrazine | 122.2 | 121.7 | 0.5 |
CH(CN)3 | tricyanomethane | 177.0 | 178.9 | -1.9 |
C2N2 | Cyanogen | 180.0 | 180.0 | 0.0 |
C2N2 | Cyanogen | 180.0 | 180.0 | 0.0 |
C4H5N | (E)-2-Butenenitrile | 180.0 | 178.8 | 1.2 |
C4H5NO | Isoxazole, 5-methyl- | 112.5 | 112.9 | -0.4 |
C4H5NO | 3-Methylisoxazole | 118.8 | 119.9 | -1.1 |
C4H5NO | 3-Methylisoxazole | 112.5 | 111.8 | 0.7 |
C2H3NO | Nitrosoethylene | 117.1 | 117.2 | -0.1 |
B3LYP/SDD for aCCN
Histogram of angle differences (in degrees) vs number of species
Differences greater than 10 are in the 10 bin. Differences less than -14 are in the -14 bin.
20 | ||||||||||||||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-14 | -12 | -10 | -8 | -6 | -4 | -2 | 0 | 2 | 4 | 6 | 8 | 10 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3CHNOH | Acetaldoxime | -12.7 |
Most positive difference | C4H9N | Pyrrolidine | 1.8 |